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IBS-ZINC02264158

 MMsINC code: MMs01818404
Type: Ionized
Formula: C23H18N9O6-
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C\2/c3c(N(CC(=O)[O-])C/2=O)cccc3
)c1-c1ccc(OCC)cc1
InChI:   InChI=1/C23H19N9O6/c1-2-37-13-9-7-12(8-10-13)19-18(26-30-32(19)21-20(24)28-38-29-21)22(35)27-25-17-14-5-3-4-6-15(14)31(23(17)36)11-16(33)34/h3-10H,2,11H2,1H3,(H2,24,28)(H,27,35)(H,33,34)/p-1/b25-17+

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Potential Energy
Epot(MMFF94)=133.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.454 g/mol  logS: -5.92061  SlogP: -0.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316088  Sterimol/B1: 2.22668  Sterimol/B2: 3.6286  Sterimol/B3: 4.51665
  Sterimol/B4: 11.7884  Sterimol/L: 20.7277 
 
 Surface and Volume Properties
  Accessible surface: 774.292  Positive charged surface: 442.812  Negative charged surface: 331.48  Volume: 440.625
  Hydrophobic surface: 388.259  Hydrophilic surface: 386.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01818403
IBS-ZINC02264158